ChemSpider 2D Image | (5'alpha,8xi,10alpha)-5'-Benzyl-8',12'-dihydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman | C33H37N5O6

(5'α,8ξ,10α)-5'-Benzyl-8',12'-dihydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman

  • Molecular FormulaC33H37N5O6
  • Average mass599.677 Da
  • Monoisotopic mass599.274414 Da
  • ChemSpider ID4932127

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(5'α,8ξ,10α)-5'-Benzyl-8',12'-dihydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman [ACD/IUPAC Name]
(5'α,8ξ,10α)-5'-Benzyl-8',12'-dihydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman [German] [ACD/IUPAC Name]
(5'α,8ξ,10α)-5'-Benzyl-8',12'-dihydroxy-2'-méthyl-3',6',18-trioxo-9,10-dihydroergotaman [French] [ACD/IUPAC Name]
Ergotaman, 9,10-dihydro-8',12'-dihydroxy-2'-methyl-3',6',18-trioxo-5'-(phenylmethyl)-, (5'α,8ξ,10α)- [ACD/Index Name]
8'-Hydroxy-dihydroergotamine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 937.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 142.9±3.0 kJ/mol
Flash Point: 520.8±34.3 °C
Index of Refraction: 1.742
Molar Refractivity: 161.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.02
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 18.86
ACD/KOC (pH 7.4): 245.84
Polar Surface Area: 138 Å2
Polarizability: 63.8±0.5 10-24cm3
Surface Tension: 85.8±5.0 dyne/cm
Molar Volume: 398.6±5.0 cm3

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